Applications of Drug Design Services

Drug design is a branch of theoretical chemistry and basic science that applies the basic principles and methods of quantum mechanics to study problems in chemistry. The research scope includes the structure and performance of stable and unstable molecules and the relationship between their structure and performance; the interaction between molecules; the collision and interaction between molecules and other issues.

Drug Design ServicesFigure 1. Drug Design Cycle.


  • Ligand-based drug design

Ligand-based drug design (or indirect drug design) relies on the knowledge of other molecules that bind to the targeted biological target. These other molecules can be used to derive a pharmacophore model, which defines the minimum necessary structural features that the molecule must have to bind to the target.

  • Structure-based drug design

Structure-based drug design (or direct drug design) relies on knowledge of the three-dimensional structure of biological targets obtained by methods such as X-ray crystallography or NMR spectroscopy. The structure of biological targets, interactive graphics and medical chemists' intuitive design can be used to predict drug candidates that have high affinity and selective binding to the target.


  • Explore the specific mode of action and binding configuration of drug small molecules and macromolecular receptors;
  • Screen for lead drugs that can bind to the target;
  • Explain why the drug molecule is active;
  • Guide the rational optimization of drug molecular structure.


 Applications of Drug Design Services

  • Many of the atypical antipsychotics.
  • Cimetidine, the prototypical H2-receptor antagonist from which the later members of the class were developed.
  • Selective COX-2 inhibitor NSAIDs.
  • Enfuvirtide, a peptide HIV entry inhibitor.
  • Nonbenzodiazepines like zolpidem and zopiclone.
  • Raltegravir, an HIV integrase inhibitor.
  • SSRIs (selective serotonin reuptake inhibitors)


  • FFS on-time delivery rate> 80%;
  • Chemical reaction success rate> 85%;
  • FTE delivers about 1 compound per person per week;
  • Each researcher completes weekly responses> 10;
  • We have collaborated with many universities and research institutions. We can provide consultation and suggestions on complex issues;
  • After all the calculations are completed, you can assist in writing English academic papers or patents, and provide submission suggestions.

Related Services:

CD ComputaBio' drug design service can significantly reduce the cost of later experiments. Our drug design service provides accurate approximations of the behavior of real molecules and have proven to be very useful for understanding the different stages of drug development. If you are interested in our services, please contact us for more detailed information.

* For Research Use Only.